KEGG   DRUG: Gestrinone
Entry
D04317                      Drug                                   
Name
Gestrinone (USAN/INN)
Formula
C21H24O2
Exact mass
308.1776
Mol weight
308.4141
Structure
Simcomp
Remark
ATC code: G03XA02
Efficacy
Anti-endometriosis
Comment
Progestin
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03X OTHER SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
    G03XA Antigonadotropins and similar agents
     G03XA02 Gestrinone
      D04317  Gestrinone (USAN/INN)
Other DBs
CAS: 16320-04-0
PubChem: 47206244
LigandBox: D04317
NIKKAJI: J16.136E
KCF data

ATOM        23
            1   C1x C    37.4552  -26.6440
            2   C5x C    37.4552  -28.0389
            3   C2x C    38.6409  -28.7364
            4   C2y C    39.8266  -28.0389
            5   C2y C    39.8266  -26.6440
            6   C1x C    38.6409  -26.0163
            7   C1x C    41.0123  -28.7364
            8   C1x C    42.1980  -28.0389
            9   C1y C    42.1980  -26.6440
            10  C2y C    41.0123  -26.0163
            11  C1y C    43.3838  -26.0163
            12  C1z C    43.3838  -24.6213
            13  C2x C    42.1980  -23.9238
            14  C2x C    41.0123  -24.6213
            15  C1x C    45.7552  -26.0163
            16  C1x C    45.7552  -24.6213
            17  C1z C    44.5695  -23.9238
            18  O5x O    36.3392  -28.7364
            19  C1b C    43.3838  -23.2263
            20  O1a O    44.5695  -22.5986
            21  C3b C    45.7552  -23.2263
            22  C3a C    46.9409  -22.5986
            23  C1a C    42.1980  -22.5986
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   17  21 1 #Down
            25   21  22 3
            26   19  23 1

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Ontology (1)   
   KEGG BRITE (1)   
Drug (1)   
   LigandBox (1)   
Chemical substance (3)   
   PubChem (1)   
   HMDB (1)   
   NIKKAJI (1)   
All databases (5)   

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